CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33091 (10495)

Formula C₃₂H₁₄

MW 398.46

InChIKey LSQODMMMSXHVCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 32

Number_Rings 10

Number_Bonds 55

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 9.72

logP 9.2544

PSA 0

MR 139.926

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.3308

PM7_Total_Energy_ev -4119.508

PM7_Electronic_Energy_ev -38229.268

PM7_Dipole_Debye 0.00133

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -7.584

PM7_LUMO_Energy_ev -1.948

PM7_COSMO_Area_square_ang 355.8

PM7_COSMO_Volue_cubic_ang 440.14

PM7_Electron_Affinity_ev 1.948

PM7_Ionization_Energy_ev 7.584

PM7_Energy_Gap_ev 5.636

PM7_Global_Hardness_ev 2.818

PM7_Global_Softness_ev 0.35486160397445

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -0.7045

PM7_Electrophilicity_ev 4.030297374024131

OPENEYE_Name ovalene

SMILES c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c9c2c3c1c4c5c6c7c1c89

Canonical_SMILES c1cc2ccc3c4c2c2c1cc1ccc5c6c1c2c1c4c(cc3)cc2c1c6c(cc5)cc2

InChI 1/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H

InChI_3D 1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28,29,30)(31,32)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;d6;d7;d8;;;s1s5;s2s6;s3s7;s4s8;s9d13;s10d14;s11s13;s12s14;d15;d16s23;d17;d18s25;s19s23;s20s24;d21s25;d22s26;d27s29;d28s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;-.007,1.0177,0;7.0404,.0397,0;7.0267,1.0604,0;.8808,-1.5333,0;.9053,2.5165,0;6.2216,-1.512,0;6.1425,2.5636,0;1.77,-2.0469,0;1.7737,3.0284,0;5.3309,-2.0327,0;5.2561,3.0655,0;3.5484,-2.0393,0;3.5132,3.0435,0;.8822,-.504,0;.9183,1.5045,0;6.1649,-.4772,0;6.1425,1.5545,0;2.6586,-1.5281,0;2.6495,2.5335,0;4.4364,-1.523,0;4.3857,2.5484,0;1.762,.0112,0;1.7948,1.0141,0;5.2813,.0217,0;5.2726,1.0385,0;2.6395,-.4962,0;2.6576,1.5252,0;4.4018,-.4942,0;4.3919,1.5429,0;3.519,.0113,0;3.5307,1.0346,0;-.4316,-.2525,0;-.4359,1.2747,0;7.4763,-.2053,0;7.4562,1.3163,0;.4476,-1.783,0;.4696,2.7617,0;6.6619,-1.7489,0;6.5745,2.8154,0;1.7712,-2.5469,0;1.7691,3.5284,0;5.3337,-2.5327,0;5.2509,3.5655,0;3.5497,-2.5393,0;3.5089,3.5435,0;

Duplicates ChEBI33091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33091.sdf

Formula	C₃₂H₁₄
MW	398.46
InChIKey	LSQODMMMSXHVCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	32
Number_Rings	10
Number_Bonds	55
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	9.72
logP	9.2544
PSA	0
MR	139.926
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.3308
PM7_Total_Energy_ev	-4119.508
PM7_Electronic_Energy_ev	-38229.268
PM7_Dipole_Debye	0.00133
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-7.584
PM7_LUMO_Energy_ev	-1.948
PM7_COSMO_Area_square_ang	355.8
PM7_COSMO_Volue_cubic_ang	440.14
PM7_Electron_Affinity_ev	1.948
PM7_Ionization_Energy_ev	7.584
PM7_Energy_Gap_ev	5.636
PM7_Global_Hardness_ev	2.818
PM7_Global_Softness_ev	0.35486160397445
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-0.7045
PM7_Electrophilicity_ev	4.030297374024131
OPENEYE_Name	ovalene
SMILES	c1cc2ccc3cc4ccc5ccc6ccc7cc8ccc1c9c2c3c1c4c5c6c7c1c89
Canonical_SMILES	c1cc2ccc3c4c2c2c1cc1ccc5c6c1c2c1c4c(cc3)cc2c1c6c(cc5)cc2
InChI	1/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H
InChI_3D	1S/C32H14/c1-2-16-6-10-20-14-22-12-8-18-4-3-17-7-11-21-13-19-9-5-15(1)23-24(16)28(20)32-30(22)26(18)25(17)29(21)31(32)27(19)23/h1-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20,21,22)(23,24,25,26)(27,28,29,30)(31,32)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;d6;d7;d8;;;s1s5;s2s6;s3s7;s4s8;s9d13;s10d14;s11s13;s12s14;d15;d16s23;d17;d18s25;s19s23;s20s24;d21s25;d22s26;d27s29;d28s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;-.007,1.0177,0;7.0404,.0397,0;7.0267,1.0604,0;.8808,-1.5333,0;.9053,2.5165,0;6.2216,-1.512,0;6.1425,2.5636,0;1.77,-2.0469,0;1.7737,3.0284,0;5.3309,-2.0327,0;5.2561,3.0655,0;3.5484,-2.0393,0;3.5132,3.0435,0;.8822,-.504,0;.9183,1.5045,0;6.1649,-.4772,0;6.1425,1.5545,0;2.6586,-1.5281,0;2.6495,2.5335,0;4.4364,-1.523,0;4.3857,2.5484,0;1.762,.0112,0;1.7948,1.0141,0;5.2813,.0217,0;5.2726,1.0385,0;2.6395,-.4962,0;2.6576,1.5252,0;4.4018,-.4942,0;4.3919,1.5429,0;3.519,.0113,0;3.5307,1.0346,0;-.4316,-.2525,0;-.4359,1.2747,0;7.4763,-.2053,0;7.4562,1.3163,0;.4476,-1.783,0;.4696,2.7617,0;6.6619,-1.7489,0;6.5745,2.8154,0;1.7712,-2.5469,0;1.7691,3.5284,0;5.3337,-2.5327,0;5.2509,3.5655,0;3.5497,-2.5393,0;3.5089,3.5435,0;
Duplicates	ChEBI33091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033000-0000033249/ChEBI33091.sdf